3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine

C16H22ClNO — CID 102960251

IUPAC3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
SMILESCc1ccc2c(c1)CC(CN1CCC(C)C(Cl)C1)O2
InChIInChI=1S/C16H22ClNO/c1-11-3-4-16-13(7-11)8-14(19-16)9-18-6-5-12(2)15(17)10-18/h3-4,7,12,14-15H,5-6,8-10H2,1-2H3
InChIKeyLNBVZQWVKWACRV-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.25
Rot. Bonds2

About 3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine

3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine (PubChem CID 102960251) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine.

Molecular Properties

Compound Name3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
PubChem CID102960251
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
SMILESCc1ccc2c(c1)CC(CN1CCC(C)C(Cl)C1)O2
InChIInChI=1S/C16H22ClNO/c1-11-3-4-16-13(7-11)8-14(19-16)9-18-6-5-12(2)15(17)10-18/h3-4,7,12,14-15H,5-6,8-10H2,1-2H3
InChIKeyLNBVZQWVKWACRV-UHFFFAOYSA-N
XLogP3.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
CID 66362787
[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methanamine
CID 66361908
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidin-3-amine
CID 66360837
4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
CID 106838215
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide
CID 66361752
1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]ethanone
CID 66362331
5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-amine
CID 79993423
2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid
CID 66361017
3-chloro-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine
CID 66362056
2-[(2-chlorocyclopentyl)methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 66360655
(NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine
CID 114509597
3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidin-3-amine
CID 66392147

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine?
The IUPAC name of 3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine (CID 102960251) is 3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine.
What is the SMILES notation for 3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine?
The canonical SMILES for 3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine is Cc1ccc2c(c1)CC(CN1CCC(C)C(Cl)C1)O2.
What is the InChIKey of 3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine?
The InChIKey is LNBVZQWVKWACRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-11-3-4-16-13(7-11)8-14(19-16)9-18-6-5-12(2)15(17)10-18/h3-4,7,12,14-15H,5-6,8-10H2,1-2H3.
What are the key properties of 3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine?
3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine has a molecular weight of 279.81 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine is sourced from PubChem (CID 102960251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).